4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide

C24H22N6O3 — CID 161018380

IUPAC4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc2c1OCC(CO)n1ccnc1-2)c1cc(-n2cnc(C3CC3)c2)ccn1
InChIInChI=1S/C24H22N6O3/c31-12-17-13-33-22-18(23-26-8-9-30(17)23)2-1-3-19(22)28-24(32)20-10-16(6-7-25-20)29-11-21(27-14-29)15-4-5-15/h1-3,6-11,14-15,17,31H,4-5,12-13H2,(H,28,32)
InChIKeyWVJXRFRVBHNVCH-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.19
Rot. Bonds5

About 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide (PubChem CID 161018380) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
PubChem CID161018380
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc2c1OCC(CO)n1ccnc1-2)c1cc(-n2cnc(C3CC3)c2)ccn1
InChIInChI=1S/C24H22N6O3/c31-12-17-13-33-22-18(23-26-8-9-30(17)23)2-1-3-19(22)28-24(32)20-10-16(6-7-25-20)29-11-21(27-14-29)15-4-5-15/h1-3,6-11,14-15,17,31H,4-5,12-13H2,(H,28,32)
InChIKeyWVJXRFRVBHNVCH-UHFFFAOYSA-N
XLogP3.19
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide (CID 161018380) is 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide is O=C(Nc1cccc2c1OCC(CO)n1ccnc1-2)c1cc(-n2cnc(C3CC3)c2)ccn1.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
The InChIKey is WVJXRFRVBHNVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c31-12-17-13-33-22-18(23-26-8-9-30(17)23)2-1-3-19(22)28-24(32)20-10-16(6-7-25-20)29-11-21(27-14-29)15-4-5-15/h1-3,6-11,14-15,17,31H,4-5,12-13H2,(H,28,32).
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 161018380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).